(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide

C141H111F13N8O17S2 — CID 158236222

IUPAC(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide
SMILESC/C=C/C(=O)COc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(=O)/C=C/CN(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)C6CCSS6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)c6cccnc6F)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H25F4N3O4.C36H31F3N2O4.C35H28F3NO5.C34H27F3N2O4S2/c1-20-16-29-26(19-33(20)46-2)32(13-15-41-29)47-31-10-4-6-22-23(7-3-8-24(22)31)30(44)18-21-11-12-28(27(17-21)36(38,39)40)43-35(45)25-9-5-14-42-34(25)37;1-22-18-30-28(21-35(22)44-4)34(15-16-40-30)45-33-12-6-8-24-25(9-5-10-26(24)33)32(43)20-23-13-14-27(29(19-23)36(37,38)39)31(42)11-7-17-41(2)3;1-4-7-23(40)20-43-33-13-12-22(17-28(33)35(36,37)38)18-30(41)25-9-5-10-26-24(25)8-6-11-31(26)44-32-14-15-39-29-16-21(2)34(42-3)19-27(29)32;1-19-15-27-24(18-31(19)42-2)30(11-13-38-27)43-29-8-4-5-21-22(6-3-7-23(21)29)28(40)17-20-9-10-26(25(16-20)34(35,36)37)39-33(41)32-12-14-44-45-32/h3-17,19H,18H2,1-2H3,(H,43,45);5-16,18-19,21H,17,20H2,1-4H3;4-17,19H,18,20H2,1-3H3;3-11,13,15-16,18,32H,12,14,17H2,1-2H3,(H,39,41)/b;11-7+;7-4+;
InChIKeyGEZLOJCUZGCCDQ-YCJAPAPWSA-N
MW2500.59 g/mol
LogP34.47
Rot. Bonds36

About (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide

(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide (PubChem CID 158236222) has the molecular formula C141H111F13N8O17S2 and a molecular weight of 2500.59 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide
PubChem CID158236222
Molecular FormulaC141H111F13N8O17S2
Molecular Weight2500.59 g/mol
Exact Mass2498.73
IUPAC Name(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide
SMILESC/C=C/C(=O)COc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(=O)/C=C/CN(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)C6CCSS6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)c6cccnc6F)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H25F4N3O4.C36H31F3N2O4.C35H28F3NO5.C34H27F3N2O4S2/c1-20-16-29-26(19-33(20)46-2)32(13-15-41-29)47-31-10-4-6-22-23(7-3-8-24(22)31)30(44)18-21-11-12-28(27(17-21)36(38,39)40)43-35(45)25-9-5-14-42-34(25)37;1-22-18-30-28(21-35(22)44-4)34(15-16-40-30)45-33-12-6-8-24-25(9-5-10-26(24)33)32(43)20-23-13-14-27(29(19-23)36(37,38)39)31(42)11-7-17-41(2)3;1-4-7-23(40)20-43-33-13-12-22(17-28(33)35(36,37)38)18-30(41)25-9-5-10-26-24(25)8-6-11-31(26)44-32-14-15-39-29-16-21(2)34(42-3)19-27(29)32;1-19-15-27-24(18-31(19)42-2)30(11-13-38-27)43-29-8-4-5-21-22(6-3-7-23(21)29)28(40)17-20-9-10-26(25(16-20)34(35,36)37)39-33(41)32-12-14-44-45-32/h3-17,19H,18H2,1-2H3,(H,43,45);5-16,18-19,21H,17,20H2,1-4H3;4-17,19H,18,20H2,1-3H3;3-11,13,15-16,18,32H,12,14,17H2,1-2H3,(H,39,41)/b;11-7+;7-4+;
InChIKeyGEZLOJCUZGCCDQ-YCJAPAPWSA-N
XLogP34.47
TPSA311.38 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002500.59
LogP ≤ 534.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide (CID 158236222) is (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide is C/C=C/C(=O)COc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(=O)/C=C/CN(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)C6CCSS6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)c6cccnc6F)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
The InChIKey is GEZLOJCUZGCCDQ-YCJAPAPWSA-N. The full InChI is InChI=1S/C36H25F4N3O4.C36H31F3N2O4.C35H28F3NO5.C34H27F3N2O4S2/c1-20-16-29-26(19-33(20)46-2)32(13-15-41-29)47-31-10-4-6-22-23(7-3-8-24(22)31)30(44)18-21-11-12-28(27(17-21)36(38,39)40)43-35(45)25-9-5-14-42-34(25)37;1-22-18-30-28(21-35(22)44-4)34(15-16-40-30)45-33-12-6-8-24-25(9-5-10-26(24)33)32(43)20-23-13-14-27(29(19-23)36(37,38)39)31(42)11-7-17-41(2)3;1-4-7-23(40)20-43-33-13-12-22(17-28(33)35(36,37)38)18-30(41)25-9-5-10-26-24(25)8-6-11-31(26)44-32-14-15-39-29-16-21(2)34(42-3)19-27(29)32;1-19-15-27-24(18-31(19)42-2)30(11-13-38-27)43-29-8-4-5-21-22(6-3-7-23(21)29)28(40)17-20-9-10-26(25(16-20)34(35,36)37)39-33(41)32-12-14-44-45-32/h3-17,19H,18H2,1-2H3,(H,43,45);5-16,18-19,21H,17,20H2,1-4H3;4-17,19H,18,20H2,1-3H3;3-11,13,15-16,18,32H,12,14,17H2,1-2H3,(H,39,41)/b;11-7+;7-4+;.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide has a molecular weight of 2500.59 g/mol, XLogP of 34.47, 36 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one;2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide;(E)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide is sourced from PubChem (CID 158236222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).